CID 165942125

6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid

Structural Information

Molecular Formula
C9H9F3O3
SMILES
C1C2CC(=O)C1C(C2)(C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H9F3O3/c10-9(11,12)8(7(14)15)3-4-1-5(8)6(13)2-4/h4-5H,1-3H2,(H,14,15)
InChIKey
DRLAWDPNQCQSDW-UHFFFAOYSA-N
Compound name
6-oxo-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.05038 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05766 143.9
[M+Na]+ 245.03960 152.9
[M-H]- 221.04310 142.1
[M+NH4]+ 240.08420 168.7
[M+K]+ 261.01354 150.2
[M+H-H2O]+ 205.04764 139.5
[M+HCOO]- 267.04858 158.9
[M+CH3COO]- 281.06423 183.8
[M+Na-2H]- 243.02505 146.5
[M]+ 222.04983 139.2
[M]- 222.05093 139.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.